2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid

C26H22N2O3S — CID 86584197

IUPAC2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(NC(c3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C26H22N2O3S/c29-23(30)16-31-21-13-7-12-20-19(21)14-15-22-25(20)28-26(32-22)27-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,24H,14-16H2,(H,27,28)(H,29,30)
InChIKeyXFSUFLQVKQWFDY-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.57
Rot. Bonds7

About 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid

2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (PubChem CID 86584197) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
PubChem CID86584197
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(NC(c3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C26H22N2O3S/c29-23(30)16-31-21-13-7-12-20-19(21)14-15-22-25(20)28-26(32-22)27-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,24H,14-16H2,(H,27,28)(H,29,30)
InChIKeyXFSUFLQVKQWFDY-UHFFFAOYSA-N
XLogP5.57
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (CID 86584197) is 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(NC(c3ccccc3)c3ccccc3)nc1-2.
What is the InChIKey of 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The InChIKey is XFSUFLQVKQWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c29-23(30)16-31-21-13-7-12-20-19(21)14-15-22-25(20)28-26(32-22)27-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,24H,14-16H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid has a molecular weight of 442.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is sourced from PubChem (CID 86584197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).